N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline

C30H35F3N2 — CID 155613071

IUPACN-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline
SMILESCCCC/N=C1\C=CC(=C(c2ccc(NCCCC)c(C)c2)c2ccccc2C(F)(F)F)C=C1C
InChIInChI=1S/C30H35F3N2/c1-5-7-17-34-27-15-13-23(19-21(27)3)29(25-11-9-10-12-26(25)30(31,32)33)24-14-16-28(22(4)20-24)35-18-8-6-2/h9-16,19-20,34H,5-8,17-18H2,1-4H3/b29-24?,35-28+
InChIKeyIERMNIYCPGUYLB-UJWCQDOGSA-N
MW480.62 g/mol
LogP8.78
Rot. Bonds9

About N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline

N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline (PubChem CID 155613071) has the molecular formula C30H35F3N2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline
PubChem CID155613071
Molecular FormulaC30H35F3N2
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC NameN-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline
SMILESCCCC/N=C1\C=CC(=C(c2ccc(NCCCC)c(C)c2)c2ccccc2C(F)(F)F)C=C1C
InChIInChI=1S/C30H35F3N2/c1-5-7-17-34-27-15-13-23(19-21(27)3)29(25-11-9-10-12-26(25)30(31,32)33)24-14-16-28(22(4)20-24)35-18-8-6-2/h9-16,19-20,34H,5-8,17-18H2,1-4H3/b29-24?,35-28+
InChIKeyIERMNIYCPGUYLB-UJWCQDOGSA-N
XLogP8.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline?
The IUPAC name of N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline (CID 155613071) is N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline?
The canonical SMILES for N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline is CCCC/N=C1\C=CC(=C(c2ccc(NCCCC)c(C)c2)c2ccccc2C(F)(F)F)C=C1C.
What is the InChIKey of N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline?
The InChIKey is IERMNIYCPGUYLB-UJWCQDOGSA-N. The full InChI is InChI=1S/C30H35F3N2/c1-5-7-17-34-27-15-13-23(19-21(27)3)29(25-11-9-10-12-26(25)30(31,32)33)24-14-16-28(22(4)20-24)35-18-8-6-2/h9-16,19-20,34H,5-8,17-18H2,1-4H3/b29-24?,35-28+.
What are the key properties of N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline?
N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline has a molecular weight of 480.62 g/mol, XLogP of 8.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 155613071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).